9-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene

C21H27N3O2 — CID 135111222

IUPAC9-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene
SMILESCOc1ccc(-n2cccn2)c(CN2CCC3(C=C(C)CCO3)CC2)c1
InChIInChI=1S/C21H27N3O2/c1-17-6-13-26-21(15-17)7-11-23(12-8-21)16-18-14-19(25-2)4-5-20(18)24-10-3-9-22-24/h3-5,9-10,14-15H,6-8,11-13,16H2,1-2H3
InChIKeyVWOJYSMPGYXUQC-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.58
Rot. Bonds4

About 9-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene

9-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene (PubChem CID 135111222) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 9-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene.

Molecular Properties

Compound Name9-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene
PubChem CID135111222
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name9-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene
SMILESCOc1ccc(-n2cccn2)c(CN2CCC3(C=C(C)CCO3)CC2)c1
InChIInChI=1S/C21H27N3O2/c1-17-6-13-26-21(15-17)7-11-23(12-8-21)16-18-14-19(25-2)4-5-20(18)24-10-3-9-22-24/h3-5,9-10,14-15H,6-8,11-13,16H2,1-2H3
InChIKeyVWOJYSMPGYXUQC-UHFFFAOYSA-N
XLogP3.58
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

9-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
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3-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-3,10-diazaspiro[5.6]dodecan-9-one
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1-(furan-2-ylmethyl)-4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]piperazine
CID 135096544
1-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-4-(oxan-4-yl)piperazine
CID 74246666
ethyl 4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 91767325
(3aS,4S,7aR)-4-ethyl-2-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 163306018
4-[3-(5-methoxy-2-pyrazol-1-ylphenyl)propyl]morpholine
CID 170869588
4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-2-(2H-tetrazol-5-yl)morpholine
CID 157018475
2-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-6-methylsulfanyl-3,4-dihydro-1H-isoquinoline
CID 77095109
9-[3-(4-methoxyphenyl)prop-2-enyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene
CID 171146672
9-[[2-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene
CID 135114118
1-[2-[[(3R)-3-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-4-methoxyphenyl]pyrazole
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Frequently Asked Questions

What is the IUPAC name of 9-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene?
The IUPAC name of 9-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene (CID 135111222) is 9-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene.
What is the SMILES notation for 9-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene?
The canonical SMILES for 9-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene is COc1ccc(-n2cccn2)c(CN2CCC3(C=C(C)CCO3)CC2)c1.
What is the InChIKey of 9-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene?
The InChIKey is VWOJYSMPGYXUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-17-6-13-26-21(15-17)7-11-23(12-8-21)16-18-14-19(25-2)4-5-20(18)24-10-3-9-22-24/h3-5,9-10,14-15H,6-8,11-13,16H2,1-2H3.
What are the key properties of 9-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene?
9-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene has a molecular weight of 353.47 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene is sourced from PubChem (CID 135111222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).